5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide

C17H24N4O4S2 — CID 25047666

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIInChI=1S/C17H24N4O4S2/c18-27(24,25)12-7-5-11(6-8-12)9-19-15(22)4-2-1-3-14-16-13(10-26-14)20-17(23)21-16/h5-8,13-14,16H,1-4,9-10H2,(H,19,22)(H2,18,24,25)(H2,20,21,23)/t13-,14-,16-/m0/s1
InChIKeyYXGFORNSISLTTB-DZKIICNBSA-N
MW412.54 g/mol
LogP0.68
Rot. Bonds8

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide (PubChem CID 25047666) has the molecular formula C17H24N4O4S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide
PubChem CID25047666
Molecular FormulaC17H24N4O4S2
Molecular Weight412.54 g/mol
Exact Mass412.12
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIInChI=1S/C17H24N4O4S2/c18-27(24,25)12-7-5-11(6-8-12)9-19-15(22)4-2-1-3-14-16-13(10-26-14)20-17(23)21-16/h5-8,13-14,16H,1-4,9-10H2,(H,19,22)(H2,18,24,25)(H2,20,21,23)/t13-,14-,16-/m0/s1
InChIKeyYXGFORNSISLTTB-DZKIICNBSA-N
XLogP0.68
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide (CID 25047666) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide is NS(=O)(=O)c1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide?
The InChIKey is YXGFORNSISLTTB-DZKIICNBSA-N. The full InChI is InChI=1S/C17H24N4O4S2/c18-27(24,25)12-7-5-11(6-8-12)9-19-15(22)4-2-1-3-14-16-13(10-26-14)20-17(23)21-16/h5-8,13-14,16H,1-4,9-10H2,(H,19,22)(H2,18,24,25)(H2,20,21,23)/t13-,14-,16-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide has a molecular weight of 412.54 g/mol, XLogP of 0.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide is sourced from PubChem (CID 25047666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).